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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
19/05/2017 to 28/07/2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
comparable to guideline study with acceptable restrictions
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
not specified
GLP compliance:
no
Other quality assurance:
ISO/IEC 17025 (General requirements for the competence of testing and calibration laboratories)
Type of method:
flask method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: 160504
- Expiration date of the lot/batch: data not available
- Purity test date: 29/05/2017 (manufacturing date)
Analytical method:
liquid chromatography
mass spectrometry
Key result
Type:
log Pow
Partition coefficient:
-2.79
Temp.:
24.5 °C
pH:
>= 5 - <= 6
Remarks on result:
other: Temp. and pH not reported
Details on results:
POW with 2.5mg in 25ml H2O + 75ml 1-octanol: 1.7x10-3 ± 5x10-4
POW with 2.5mg in 50ml H2O + 50ml 1-octanol: 1.5x10-3 ± 1x10-4
POW with 2.5mg in 75ml H2O + 25ml 1-octanol: 1.8x10-3 ± 2x10-4
POW (mean): 1.7x10-3 ± 3x10-4
Log POW: -2.79 ± 0.08
Conclusions:
The LogKow of Trimethylamine N-oxide is: -2.79 ± 0.08 at 24-25ºC and pH 5-6.
Executive summary:

The Partition coefficient n-octanol/water of Trimethylamine N-oxide was determined in a test equivalent to OECD TG 107 (flask method).

The LogKow of TMAO is: -2.79 ± 0.08 at 24-25ºC and pH 5-6

Description of key information

Flask method, equivalent to OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method). Not GLP but ISO/IEC 17025 (General requirements for the competence of testing and calibration laboratories).

Log Pow: -2.79 (at 24-25ºC and pH 5-6).

Key value for chemical safety assessment

Log Kow (Log Pow):
-2.79

Additional information